I also noticed this error on my setup, so I changed tau-t to 0.1, which is
commonly found on others setup.
tau-t = 0.0109 seems too low.
2010/11/26 Per Larsson
> Hi!
>
> Have never tried remd with implicit solvent, but note that the unit of
> tau-t in the mdp-file is ps, not ps-1. This means you
Hi!
Have never tried remd with implicit solvent, but note that the unit of tau-t in
the mdp-file is ps, not ps-1. This means you should set tau-t = 0.0109 rather
than 91.
Try this and see if the problem goes away!
/Per
26 nov 2010 kl. 15:55 skrev César Ávila :
> Dear all,
> I am trying to s
Dear all,
I am trying to set up a REMD simulation for a peptide (CHARMM ff) in
implicit solvent (OBC GB).
Following Bjelkmar et al* I am using stochastics dynamics integration with
an inverse friction constant of 91 ps-1, 5 fs timestep,
virtual-sites for hydrogens, all-vs-all nonbonded (no cutoff).
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